- 2 of 2 defined stereocentres
(4S,4'S)-4,4'-Dibenzyl-4,4',5,5'-tetrahydro-2,2'-bi-1,3-oxazole
c1ccc(cc1)C[C@H]2COC(=N2)C3=N[C@H](CO3)Cc4ccccc4
InChI=1S/C20H20N2O2/c1-3-7-15(8-4-1)11-17-13-23-19(21-17)20-22-18(14-24-20)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-/m0/s1
OIEQQWQZUYZCRJ-ROUUACIJSA-N
CSID:607806, http://www.chemspider.com/Chemical-Structure.607806.html (accessed 10:17, Mar 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.28 (Adapted Stein & Brown method) Melting Pt (deg C): 182.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-008 (Modified Grain method) Subcooled liquid VP: 8.56E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.08978 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.156E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -8.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9605 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3855 (weeks-months) Biowin4 (Primary Survey Model) : 3.2582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2059 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0866 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000114 Pa (8.56E-007 mm Hg) Log Koa (Koawin est ): 14.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0263 Octanol/air (Koa) model: 34.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.487 Mackay model : 0.678 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.6479 E-12 cm3/molecule-sec Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.056 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.534E+004 Log Koc: 4.404 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.823 (BCF = 6648) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 1.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.061E+006 hours (3.359E+005 days) Half-Life from Model Lake : 8.794E+007 hours (3.664E+006 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00124 8.11 1000 Water 3.73 900 1000 Soil 50.9 1.8e+003 1000 Sediment 45.4 8.1e+003 0 Persistence Time: 3.21e+003 hr
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